2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

C22H44IN7O2 — CID 111936996

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 111936996) has the molecular formula C22H44IN7O2 and a molecular weight of 565.55 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
• PubChem CID: 111936996
• Molecular Formula: C22H44IN7O2
• Molecular Weight: 565.55 g/mol
• Exact Mass: 565.26
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1nnc(C)n1C)NCC(C(CC)CC)N1CCOCC1.I
• InChI: InChI=1S/C22H43N7O2.HI/c1-6-19(7-2)20(29-11-14-31-15-12-29)16-24-22(23-10-9-13-30-8-3)25-17-21-27-26-18(4)28(21)5;/h19-20H,6-17H2,1-5H3,(H2,23,24,25);1H
• InChIKey: XIAFFVWKYMQPGS-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 88.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.55
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111936996) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is CCOCCCN/C(=N\Cc1nnc(C)n1C)NCC(C(CC)CC)N1CCOCC1.I.

What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?

The InChIKey is XIAFFVWKYMQPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N7O2.HI/c1-6-19(7-2)20(29-11-14-31-15-12-29)16-24-22(23-10-9-13-30-8-3)25-17-21-27-26-18(4)28(21)5;/h19-20H,6-17H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 565.55 g/mol, XLogP of 2.34, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111936996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).